10,36,48,74-Tetrabutoxy-79,85-dimethoxy-15,17,29,31,53,55,67,69-octakis(2-methylpropoxy)-3,4,5,13,19,27,33,41,42,43,51,57,65,71-tetradecazatridecacyclo[71.3.1.12,5.17,11.114,18.121,25.128,32.135,39.141,44.145,49.152,56.159,63.166,70]octaoctaconta-1(77),2(88),3,7(87),8,10,12,14,16,18(86),19,21(85),22,24,26,28(84),29,31,33,35,37,39(83),42,44(82),45(81),46,48,50,52,54,56(80),57,59,61,63(79),64,66(78),67,69,71,73,75-dotetracontaene-12,20,26,34,50,58,64,72-octol | 1187944-06-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 10,36,48,74-Tetrabutoxy-79,85-dimethoxy-15,17,29,31,53,55,67,69-octakis(2-methylpropoxy)-3,4,5,13,19,27,33,41,42,43,51,57,65,71-tetradecazatridecacyclo[71.3.1.12,5.17,11.114,18.121,25.128,32.135,39.141,44.145,49.152,56.159,63.166,70]octaoctaconta-1(77),2(88),3,7(87),8,10,12,14,16,18(86),19,21(85),22,24,26,28(84),29,31,33,35,37,39(83),42,44(82),45(81),46,48,50,52,54,56(80),57,59,61,63(79),64,66(78),67,69,71,73,75-dotetracontaene-12,20,26,34,50,58,64,72-octol
• 英文别名: 10,36,48,74-tetrabutoxy-79,85-dimethoxy-15,17,29,31,53,55,67,69-octakis(2-methylpropoxy)-3,4,5,13,19,27,33,41,42,43,51,57,65,71-tetradecazatridecacyclo[71.3.1.12,5.17,11.114,18.121,25.128,32.135,39.141,44.145,49.152,56.159,63.166,70]octaoctaconta-1(77),2(88),3,7(87),8,10,12,14,16,18(86),19,21(85),22,24,26,28(84),29,31,33,35,37,39(83),42,44(82),45(81),46,48,50,52,54,56(80),57,59,61,63(79),64,66(78),67,69,71,73,75-dotetracontaene-12,20,26,34,50,58,64,72-octol
• CAS: 1187944-06-4
• 化学式: C₁₂₄H₁₅₄N₁₄O₂₂
• 分子量: 2192.67
• InChiKey: GQHHWENWYMTSBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  26.6
• 重原子数：
  160
• 可旋转键数：
  42
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  451
• 氢给体数：
  8
• 氢受体数：
  34

反应信息

• 作为产物：
  描述：

  1-N,3-N-bis[5-[(2-butoxy-5-ethynylbenzoyl)amino]-2,4-bis(2-methylpropoxy)phenyl]-2-methoxybenzene-1,3-dicarboxamide 、 1-N,3-N-bis[5-[[5-(azidomethyl)-2-butoxybenzoyl]amino]-2,4-bis(2-methylpropoxy)phenyl]-2-methoxybenzene-1,3-dicarboxamide 在 copper(l) iodide 、 N,N-二异丙基乙胺 作用下， 以 氯仿 、 乙腈 为溶剂， 反应 24.0h， 以25%的产率得到10,36,48,74-Tetrabutoxy-79,85-dimethoxy-15,17,29,31,53,55,67,69-octakis(2-methylpropoxy)-3,4,5,13,19,27,33,41,42,43,51,57,65,71-tetradecazatridecacyclo[71.3.1.12,5.17,11.114,18.121,25.128,32.135,39.141,44.145,49.152,56.159,63.166,70]octaoctaconta-1(77),2(88),3,7(87),8,10,12,14,16,18(86),19,21(85),22,24,26,28(84),29,31,33,35,37,39(83),42,44(82),45(81),46,48,50,52,54,56(80),57,59,61,63(79),64,66(78),67,69,71,73,75-dotetracontaene-12,20,26,34,50,58,64,72-octol
  参考文献：
  名称：

  一种点击化学方法，可通过氢键作用由基于芳基酰胺的前体合成大环化合物†

  摘要：

  本文介绍了通过两个1 + 1形成四个芳基酰胺大环的合成 1,2,3-三唑通过点击化学来确定单位。两个系列的基于芳基酰胺的前体带有两个叠氮化物 或者 乙炔单位已经准备好了。分子内氢 结合已被用来诱导它们采用U型构象，这显着促进了两个结构匹配的前体的大环化。

  DOI：

  10.1039/b907457k